PubChemLite - Methyl (2e,10e,12e,16z,18e)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxo-nonadeca-2,10,12,16,18-pentaenoate (C34H50O6)

Structural Information

Molecular Formula

SMILES

CC/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/C(=O)OC)/C)O)/C)/C=C/C1C(C=CC(=O)O1)C

InChI

InChI=1S/C34H50O6/c1-10-29(15-16-30-25(5)14-17-31(35)40-30)20-23(3)13-11-12-22(2)18-26(6)33(37)28(8)34(38)27(7)19-24(4)21-32(36)39-9/h11-12,14-18,20-21,23,25-28,30,34,38H,10,13,19H2,1-9H3/b12-11+,16-15+,22-18+,24-21+,29-20-

InChIKey

VDBUSZULABZVGB-MMLRUOIGSA-N

Compound name

methyl (2E,10E,12E,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	555.36798	224.2
[M+Na]+	577.34992	239.0
[M-H]-	553.35342	230.1
[M+NH4]+	572.39452	241.7
[M+K]+	593.32386	238.4
[M+H-H2O]+	537.35796	232.7
[M+HCOO]-	599.35890	225.8
[M+CH3COO]-	613.37455	256.8
[M+Na-2H]-	575.33537	218.7
[M]+	554.36015	225.4
[M]-	554.36125	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.36798

224.2

[M+Na]+

577.34992

239.0

[M-H]-

553.35342

230.1

[M+NH4]+

572.39452

241.7

[M+K]+

593.32386

238.4

[M+H-H2O]+

537.35796

232.7

[M+HCOO]-

599.35890

225.8

[M+CH3COO]-

613.37455

256.8

[M+Na-2H]-

575.33537

218.7

[M]+

554.36015

225.4

[M]-

554.36125

225.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Methyl (2e,10e,12e,16z,18e)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxo-nonadeca-2,10,12,16,18-pentaenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe